Detailed information for compound 1589707

Basic information

Technical information
  • TDR Targets ID: 1589707
  • Name: NCI60_021201
  • MW: 403.985 | Formula: C24H34ClNO2
  • H donors: 0 H acceptors: 2 LogP: 5.83 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)[C@]1(C)CCC[C@]2(C1CC[C@@]13C2C[C@@H](C(=C1)C(C)C)CC3(Cl)C#N)C
  • InChi: 1S/C24H34ClNO2/c1-15(2)17-13-23-10-7-18-21(3,8-6-9-22(18,4)20(27)28-5)19(23)11-16(17)12-24(23,25)14-26/h13,15-16,18-19H,6-12H2,1-5H3/t16-,18?,19?,21+,22-,23+,24?/m1/s1
  • InChiKey: XIKQGVFXBDQCPL-VFRPFMERSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni nephrin 0.0137 0.0411 0.0411
Plasmodium falciparum serine/threonine protein kinase, putative 0.0288 0.1046 0.5
Brugia malayi Cytochrome P450 family protein 0.0207 0.0707 0.1147
Schistosoma mansoni hypothetical protein 0.0126 0.0369 0.0369
Giardia lamblia Kinase, PLK 0.0732 0.2908 1
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0126 0.0369 0.5
Echinococcus multilocularis neuroglian 0.0137 0.0411 0.0076
Echinococcus multilocularis roundabout 2 0.0152 0.0475 0.0173
Loa Loa (eye worm) cytochrome P450 0.0126 0.0369 0.0599
Trypanosoma cruzi cytochrome P450, putative 0.0207 0.0707 0.1333
Mycobacterium leprae Conserved hypothetical protein 0.0126 0.0369 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0732 0.2908 1
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0126 0.0369 0.5
Echinococcus multilocularis aurora kinase A 0.0288 0.1046 0.1039
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0126 0.0369 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0732 0.2908 1
Trypanosoma brucei cytochrome P450, putative 0.0207 0.0707 0.1333
Brugia malayi serine/threonine protein kinase 6 0.0288 0.1046 0.227
Loa Loa (eye worm) hypothetical protein 0.0125 0.0361 0.0575
Loa Loa (eye worm) hypothetical protein 0.0125 0.0361 0.0575
Loa Loa (eye worm) cytochrome P450 family protein 0.0478 0.1843 0.5202
Brugia malayi Cytochrome P450 family protein 0.0126 0.0369 0.0026
Schistosoma mansoni protein kinase 0.0288 0.1046 0.1046
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0126 0.0369 0.5
Echinococcus granulosus Serine:threonine protein kinase PLK4 0.1698 0.6959 1
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0126 0.0369 0.5
Trypanosoma cruzi aurora B kinase, putative 0.0288 0.1046 0.2668
Loa Loa (eye worm) AUR protein kinase 0.0288 0.1046 0.2715
Echinococcus granulosus roundabout 2 0.0152 0.0475 0.0173
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0126 0.0369 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0126 0.0369 0.5
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0732 0.2908 0.386
Trichomonas vaginalis CAMK family protein kinase 0.0732 0.2908 1
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0126 0.0369 0.5
Onchocerca volvulus Serine\/threonine kinase homolog 0.0732 0.2908 1
Trypanosoma brucei polo-like protein kinase 0.0732 0.2908 1
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0125 0.0361 0.0361
Trichomonas vaginalis CAMK family protein kinase 0.0732 0.2908 1
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0844 0.338 1
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.014 0.0425 0.0097
Trypanosoma cruzi polo-like protein kinase, putative 0.0732 0.2908 1
Echinococcus granulosus aurora kinase A 0.0288 0.1046 0.1039
Echinococcus granulosus cytochrome P450 2K1 0.0126 0.0369 0.0012
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0126 0.0369 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0732 0.2908 1
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0126 0.0369 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0732 0.2908 1
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0126 0.0369 0.5
Leishmania major protein kinase, putative 0.0288 0.1046 0.2668
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0126 0.0369 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0207 0.0707 0.1333
Brugia malayi Immunoglobulin I-set domain containing protein 0.0844 0.338 1
Mycobacterium leprae putative cytochrome p450 0.0126 0.0369 0.5
Brugia malayi serine/threonine-protein kinase plk-2 0.0732 0.2908 0.8438
Loa Loa (eye worm) hypothetical protein 0.0125 0.0361 0.0575
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0126 0.0369 0.5
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0732 0.2908 1
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0288 0.1046 0.1039
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0125 0.0361 0.0361
Trypanosoma cruzi polo-like protein kinase, putative 0.0732 0.2908 1
Loa Loa (eye worm) hypothetical protein 0.0125 0.0361 0.0575
Brugia malayi Cytochrome P450 family protein 0.0207 0.0707 0.1147
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0126 0.0369 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0207 0.0707 0.1656
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0207 0.0707 1
Schistosoma mansoni cytochrome P450 0.0126 0.0369 0.0369
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0126 0.0369 0.5
Loa Loa (eye worm) AUR protein kinase 0.0288 0.1046 0.2715
Schistosoma mansoni cell adhesion molecule 0.014 0.0425 0.0425
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0126 0.0369 0.5
Toxoplasma gondii aurora kinase 0.0288 0.1046 1
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0288 0.1046 0.5
Loa Loa (eye worm) hypothetical protein 0.0152 0.0475 0.0931
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0126 0.0369 0.5
Trypanosoma brucei aurora B kinase 0.0288 0.1046 0.2668
Loa Loa (eye worm) hypothetical protein 0.0125 0.0361 0.0575
Entamoeba histolytica serine/threonine protein kinase, putative 0.0732 0.2908 1
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0126 0.0369 0.5
Echinococcus multilocularis 0.0126 0.0369 0.0012
Trichomonas vaginalis CAMK family protein kinase 0.0732 0.2908 1
Loa Loa (eye worm) CYP4Cod1 0.0207 0.0707 0.1656
Schistosoma mansoni vesicular amine transporter 0.0125 0.0361 0.0361
Schistosoma mansoni serine/threonine protein kinase 0.0732 0.2908 0.2908
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0126 0.0369 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0288 0.1046 0.1046
Loa Loa (eye worm) hypothetical protein 0.0152 0.0475 0.0931
Echinococcus granulosus twitchin 0.0144 0.0441 0.012
Echinococcus granulosus neuroglian 0.0137 0.0411 0.0076
Loa Loa (eye worm) hypothetical protein 0.0125 0.0361 0.0575
Leishmania major cytochrome p450-like protein 0.0207 0.0707 0.1333
Brugia malayi Cytochrome P450 family protein 0.0478 0.1843 0.4909
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0732 0.2908 0.8528
Echinococcus multilocularis Serine:threonine protein kinase PLK4 0.1698 0.6959 1
Loa Loa (eye worm) hypothetical protein 0.014 0.0425 0.0775
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0288 0.1046 0.1039
Brugia malayi serine/threonine kinase 12 0.0288 0.1046 0.227
Loa Loa (eye worm) AUR protein kinase 0.0288 0.1046 0.2715
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0126 0.0369 0.5
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0732 0.2908 0.386
Brugia malayi cytochrome P450 0.0126 0.0369 0.0026
Brugia malayi serine/threonine-protein kinase 6 0.0288 0.1046 0.227
Onchocerca volvulus Tyrosine kinase homolog 0.0717 0.2843 0.5996
Loa Loa (eye worm) cytochrome P450 family protein 0.0207 0.0707 0.1656

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.437 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.432 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.423 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.362 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.358 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.292 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.223 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.192 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.108 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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